AMBER_MD_DATA_REQUEST Struct Reference

#include <run_control.h>

List of all members.

Public Attributes
int	WANT_MDEN
	0=YES ; 1=NO (make mden output file?)
int	MDEN_EVERY
	Step-frequency with which to write entries to mden file.
int	WANT_AUTOCORR
	Should the program call get_autocorr_est_array()?
char *	AUTOCORR_DATA
	List of mden entries to get autocorrelations for.
int	WANT_AUTOCORR_GRAPH
	0=YES ; 1=NO (might require another program)
int	WANT_GRAPH
	0=YES ; 1=NO (might require another program)
char *	GRAPH_DATA
	List of graphs to make -- all versus step number.

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Detailed Description

The following structure contains lists of information requested by a user to be output from an amber simulation. At present, however, it will be limited not only to certain types of TI runs, but also to the specific way Lachele happens to want to run them. If added to amber.h, it should be expanded.

Definition at line 15 of file run_control.h.

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Member Data Documentation

char* AMBER_MD_DATA_REQUEST::AUTOCORR_DATA

List of mden entries to get autocorrelations for.

Definition at line 19 of file run_control.h.

char* AMBER_MD_DATA_REQUEST::GRAPH_DATA

List of graphs to make -- all versus step number.

Definition at line 22 of file run_control.h.

int AMBER_MD_DATA_REQUEST::MDEN_EVERY

Step-frequency with which to write entries to mden file.

Definition at line 17 of file run_control.h.

int AMBER_MD_DATA_REQUEST::WANT_AUTOCORR

Should the program call get_autocorr_est_array()?

Definition at line 18 of file run_control.h.

int AMBER_MD_DATA_REQUEST::WANT_AUTOCORR_GRAPH

0=YES ; 1=NO (might require another program)

Definition at line 20 of file run_control.h.

int AMBER_MD_DATA_REQUEST::WANT_GRAPH

0=YES ; 1=NO (might require another program)

Definition at line 21 of file run_control.h.

int AMBER_MD_DATA_REQUEST::WANT_MDEN

0=YES ; 1=NO (make mden output file?)

Definition at line 16 of file run_control.h.

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The documentation for this struct was generated from the following file:

• inc/AMBER/run_control.h